3,4-Dimethylbenzyl alcohol

HCID 23407

Substructure search Find similar structures

Basic information

CAS: 6966-10-5
Standard SMILES: Cc1ccc(CO)cc1C
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
Molecular formula: C9H12O
Average molar mass: 136.19 g/mol
Monoisotopic mass: 136.088815

Overview

3,4-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 4. It has a role as a plant metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.

Names & identifiers

Preferred name: 3,4-Dimethylbenzyl alcohol
IUPAC: (3,4-dimethylphenyl)methanol
English name: (3,4-Dimethylphenyl)methanol
Molecular formula: C9H12O
Molecular weight: 136.19

Names & synonyms

3,4-DIMETHYLBENZYL ALCOHOL(3,4-Dimethylphenyl)methanol6966-10-5Benzenemethanol, 3,4-dimethyl-DTXSID60219954AI3-21300EINECS 230-175-0NSC 18728RefChem:91213DTXCID10142445230-175-0InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H

Show more names

RARECHEM AL BD 0253(3,4-Dimethylphenyl)4-(Hydroxymethyl)-o-xylene3,4-Dimethylbenzyl Alkohol3,4-DIMETHYLBENZYL ALCHOHOL(3,4-dimethylphenyl)methano3,4-dimethyl-Benzenemethanol3,4-Dimethylbenzyl alcohol,99%

OKGZCXPDJKKZAP-UHFFFAOYSA-NMFCD00004647W26FBZ2PXH3,4 dimethylbenzyl alcohol3,4-Dimethylbenzenemethanol3,4-Dimethylbenzyl alcohol, 99%NSC-18728AC-7308

Database identifiers

CAS: 6966-10-5
PubChem CID: 23407
DTXSID: DTXSID60219954
ChEBI: CHEBI:231517
UNII: W26FBZ2PXH
EC Number: 230-175-0
Nikkaji: J150.028G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 101

Physicochemical properties

Melting point: 62 · 62-65 °C (lit.)
Boiling point: 218 · 218-221 °C (lit.)
Density: 0.9612 · 0.9612 (rough estimate)
refractive index: 1.527 · 1.5270 (estimate)
Flash point: 218 · 218-221°C
storage temp.: Sealed in dry,Room Temperature
form: powder
pka: 14 · 14+-.0.10(Predicted)
color: White
Henry's Law Constant: 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
SMILES: Cc1ccc(CO)cc1C
LogP: 2.049 · 2.049 (est)
CAS DataBase Reference: 6966 · 6966-10-5(CAS DataBase Reference)
FDA UNII: 26 FBZ2PXH · W26FBZ2PXH
NIST Chemistry Reference: 3 · 3,4-Dimethylbenzyl alcohol(6966-10-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 36 · 36/37/39-26-22-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29062990 · 29062990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.